(2,11,19,25,33-Pentaoxo-7,37-dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaen-22-yl) propanoate | 928663-98-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (2,11,19,25,33-Pentaoxo-7,37-dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaen-22-yl) propanoate
• CAS: 928663-98-3
• 化学式: C₄₂H₃₈N₆O₉
• 分子量: 770.799
• InChiKey: PIILFDIMEZPVLP-UHFFFAOYSA-N

物化性质

• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  57
• 可旋转键数：
  3
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  204
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  (2,11,19,25,33-Pentaoxo-7,37-dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaen-22-yl) propanoate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 4.0h， 生成 22-Hydroxy-7,37-dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaene-2,11,19,25,33-pentone
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153
• 作为产物：
  描述：

  4-{4-[4-(3-carboxy-propoxy)-benzoyl]-phenoxy}-butyric acid 在 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 (2,11,19,25,33-Pentaoxo-7,37-dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaen-22-yl) propanoate
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153